1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine

C7H15N7 — CID 62361362

IUPAC1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1nn[nH]n1
InChIInChI=1S/C7H15N7/c1-7(2,3)10-6(8)9-4-5-11-13-14-12-5/h4H2,1-3H3,(H3,8,9,10)(H,11,12,13,14)
InChIKeyCMZRODYNCJDMBX-UHFFFAOYSA-N
MW197.25 g/mol
LogP-0.60
Rot. Bonds2

About 1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine

1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine (PubChem CID 62361362) has the molecular formula C7H15N7 and a molecular weight of 197.25 g/mol. Its IUPAC name is 1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine
PubChem CID62361362
Molecular FormulaC7H15N7
Molecular Weight197.25 g/mol
Exact Mass197.14
IUPAC Name1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine
SMILESCC(C)(C)N/C(N)=N/Cc1nn[nH]n1
InChIInChI=1S/C7H15N7/c1-7(2,3)10-6(8)9-4-5-11-13-14-12-5/h4H2,1-3H3,(H3,8,9,10)(H,11,12,13,14)
InChIKeyCMZRODYNCJDMBX-UHFFFAOYSA-N
XLogP-0.60
TPSA104.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine (CID 62361362) is 1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine is CC(C)(C)N/C(N)=N/Cc1nn[nH]n1.
What is the InChIKey of 1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine?
The InChIKey is CMZRODYNCJDMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N7/c1-7(2,3)10-6(8)9-4-5-11-13-14-12-5/h4H2,1-3H3,(H3,8,9,10)(H,11,12,13,14).
What are the key properties of 1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine?
1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine has a molecular weight of 197.25 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2H-tetrazol-5-ylmethyl)guanidine is sourced from PubChem (CID 62361362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).